GENERAL INFO

Title: 000181226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -678.446462511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9894 1.7370 3.3969 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1972 -105.3359 -116.6545 -1.2107 -7.6302 -4.6864

JOB |

Energies

Energy Value Units
SCF Done: -678.446409430 Eh
Zero-point correction 0.370039 Eh
Thermal correction to Energy 0.388650 Eh
Thermal correction to Enthalpy 0.389595 Eh
Thermal correction to Gibbs Free Energy 0.324827 Eh
Sum of electronic and zero-point Energies -678.076370 Eh
Sum of electronic and thermal Energies -678.057759 Eh
Sum of electronic and thermal Enthalpies -678.056815 Eh
Sum of electronic and thermal Free Energies -678.121582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8448 -1.8129 -3.4388 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7303 -105.4654 -117.4643 0.9780 7.1932 -5.1596

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